PC-Compounds ::= { { id { id cid 14046 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10 }, aid2 { 5, 8, 8, 11, 5, 6, 7, 12, 13, 14, 15, 16, 17, 18, 19, 20, 9, 10, 11, 21, 22 }, order { single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, conformers { { x { { -2606, 10, -4 }, { 7334, 10, -4 }, { 21101, 10, -4 }, { -26284, 10, -4 }, { -15455, 10, -4 }, { -25962, 10, -4 }, { -40074, 10, -4 }, { 8029, 10, -4 }, { 20744, 10, -4 }, { 32222, 10, -4 }, { 2095, 10, -3 }, { -24321, 10, -4 }, { -16011, 10, -4 }, { -16926, 10, -4 }, { -33762, 10, -4 }, { -27586, 10, -4 }, { -1634, 10, -3 }, { -47838, 10, -4 }, { -4051, 10, -3 }, { -42507, 10, -4 }, { 32505, 10, -4 }, { 41825, 10, -4 } }, y { { -1145, 10, -4 }, { -21744, 10, -4 }, { 23857, 10, -4 }, { 3467, 10, -4 }, { -7226, 10, -4 }, { 13587, 10, -4 }, { -3023, 10, -4 }, { -96, 10, -2 }, { -1846, 10, -4 }, { -8646, 10, -4 }, { 12319, 10, -4 }, { 8977, 10, -4 }, { -14379, 10, -4 }, { -12654, 10, -4 }, { 21166, 10, -4 }, { 8686, 10, -4 }, { 18795, 10, -4 }, { 4548, 10, -4 }, { -999, 10, -3 }, { -8583, 10, -4 }, { -19433, 10, -4 }, { -3562, 10, -4 } }, z { { 1055, 10, -4 }, { -1645, 10, -4 }, { 2534, 10, -4 }, { 2751, 10, -4 }, { 1061, 10, -4 }, { -8721, 10, -4 }, { 3719, 10, -4 }, { -388, 10, -4 }, { -195, 10, -4 }, { -1473, 10, -4 }, { 1302, 10, -4 }, { 12037, 10, -4 }, { 9358, 10, -4 }, { -8359, 10, -4 }, { -7422, 10, -4 }, { -18381, 10, -4 }, { -9137, 10, -4 }, { 5242, 10, -4 }, { 12156, 10, -4 }, { -54, 10, -2 }, { -2628, 10, -4 }, { -1402, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000036DE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 141355, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10608611 8 18335416846761198725", "10857977 72 17312828190772893029", "124424 183 17968650498009687810", "12932764 1 18114177523535140963", "13922767 16 18412256229731913088", "14325111 11 18411701027704275851", "14390081 3 18408038507380520461", "15775835 57 18270967971623568909", "17802600 8 18335415759949720093", "18186145 218 18273218603158371460", "19973954 147 18338234843476127693", "20201158 50 18337389336134778075", "20233049 118 18260831445626488596", "20606313 2 18412826876113767348", "20671657 1 18265903630072926124", "21028194 46 18334579048701574491", "21524375 3 18196648716822150872", "230 275 18342726417004970744", "2748010 2 18338802345936308958" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20966, 10, -2 }, { 605, 10, -2 }, { 192, 10, -2 }, { 7, 10, -1 }, { 34, 10, -1 }, { 58, 10, -2 }, { 6, 10, -2 }, { 55, 10, -2 }, { -2, 10, -1 }, { -12, 10, -1 }, { 6, 10, -2 }, { 24, 10, -2 }, { 1, 10, -1 }, { 56, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 400503, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1272, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 28, 18, 31, 37, 26, 36, 27, 30, 38, 33, 6, 9, 35, 2, 24, 25, 11, 19, 10, 12, 13, 14, 29, 5, 23, 17, 32, 3, 15, 20, 16, 22, 7, 4, 8, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.43", "10 -0.3", "11 0.49", "2 -0.57", "21 0.15", "22 0.15", "3 -0.56", "5 0.28", "8 0.71", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 4 6 7 hydrophobe" } } }, count { heavy-atom 11, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }